2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C33H40N8O3 — CID 89393457

IUPAC2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC#C[C@@H]1CCCN1C(=O)CN[C@@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C33H40N8O3/c1-7-26-9-8-16-41(26)29(42)20-34-21(2)19-33(32-35-37-38-36-32)27-14-12-24(30(43)39(3)4)17-22(27)10-11-23-18-25(13-15-28(23)33)31(44)40(5)6/h1,12-15,17-18,21,26,34H,8-11,16,19-20H2,2-6H3,(H,35,36,37,38)/t21-,26+/m0/s1
InChIKeyHKPYCCIEUNBKBD-HFZDXXHNSA-N
MW596.74 g/mol
LogP2.03
Rot. Bonds8

About 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 89393457) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID89393457
Molecular FormulaC33H40N8O3
Molecular Weight596.74 g/mol
Exact Mass596.32
IUPAC Name2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC#C[C@@H]1CCCN1C(=O)CN[C@@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C33H40N8O3/c1-7-26-9-8-16-41(26)29(42)20-34-21(2)19-33(32-35-37-38-36-32)27-14-12-24(30(43)39(3)4)17-22(27)10-11-23-18-25(13-15-28(23)33)31(44)40(5)6/h1,12-15,17-18,21,26,34H,8-11,16,19-20H2,2-6H3,(H,35,36,37,38)/t21-,26+/m0/s1
InChIKeyHKPYCCIEUNBKBD-HFZDXXHNSA-N
XLogP2.03
TPSA127.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.74
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The IUPAC name of 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 89393457) is 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.
What is the SMILES notation for 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The canonical SMILES for 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is C#C[C@@H]1CCCN1C(=O)CN[C@@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21.
What is the InChIKey of 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is HKPYCCIEUNBKBD-HFZDXXHNSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-7-26-9-8-16-41(26)29(42)20-34-21(2)19-33(32-35-37-38-36-32)27-14-12-24(30(43)39(3)4)17-22(27)10-11-23-18-25(13-15-28(23)33)31(44)40(5)6/h1,12-15,17-18,21,26,34H,8-11,16,19-20H2,2-6H3,(H,35,36,37,38)/t21-,26+/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 596.74 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[2-[(2S)-2-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 89393457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).